42 citations · 51 across the 4 of their papers we have counts for
4 papers
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
Narjes Ansari, Zhifeng Francis Jing, Antoine Gagelin +5
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery w…
Designing losses for data-free training of normalizing flows on Boltzmann distributions
Loris Felardos, Jérôme Hénin, Guillaume Charpiat
Generating a Boltzmann distribution in high dimension has recently been achieved with Normalizing Flows, which enable fast and exact computation of the generated density, and thus…
Human learning for molecular simulations: the Collective Variables Dashboard in VMD
Jérôme Hénin, Laura J. S. Lopes, Giacomo Fiorin
The Collective Variables Dashboard is a software tool for real-time, seamless exploration of molecular structures and trajectories in a customizable space of collective variables.…
Fast and accurate multidimensional free energy integration
Jérôme Hénin
Enhanced sampling and free energy calculation algorithms of the Thermodynamic Integration family (such as the Adaptive Biasing Force method, ABF) are not based on the direct comput…